EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VX4N43V2E1
EPA CompTox	DTXSID401306928

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VX4N43V2E1

EPA CompTox

DTXSID401306928


InChI Key	SVWKIGRDISDRLO-UHFFFAOYSA-N
Smiles	C(Oc1cccc2[nH]c3ccccc3c12)C1CO1
InChI	InChI=1S/C15H13NO2/c1-2-5-12-11(4-1)15-13(16-12)6-3-7-14(15)18-9-10-8-17-10/h1-7,10,16H,8-9H2

InChI Key

SVWKIGRDISDRLO-UHFFFAOYSA-N

Smiles

C(Oc1cccc2[nH]c3ccccc3c12)C1CO1

InChI

InChI=1S/C15H13NO2/c1-2-5-12-11(4-1)15-13(16-12)6-3-7-14(15)18-9-10-8-17-10/h1-7,10,16H,8-9H2

Property Name	Value
Molecular Formula	C15H13N1O2
Molecular Weight	239.09
AlogP	3.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.55
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H13N1O2

Molecular Weight

239.09

AlogP

3.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.55

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	51997-51-4
NORMAN SUSDAT
FDA SRS	VX4N43V2E1
PubChem	5020710
ChemSpider	4199769.0

Resources

Reference

CAS NUMBER

51997-51-4

NORMAN SUSDAT

FDA SRS

VX4N43V2E1

PubChem

5020710

ChemSpider

4199769.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9H-CARBAZOLE, 4-(2-OXIRANYLMETHOXY)-

Structure

Physicochemical Descriptors

Cross References